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#$Date: 2018-07-21 16:52:05 +0300 (Sat, 21 Jul 2018) $
#$Revision: 209173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/47/1544721.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544721
loop_
_publ_author_name
'Kubo, H.'
'Miura, H.'
'Hariya, Y.'
_publ_section_title
;
 Tetragonal-monoclinic transformation of cryptomelane at high temperature
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              50
_journal_page_last               63
_journal_volume                  15
_journal_year                    1990
_chemical_formula_sum            'Ba0.08 Fe0.15 K1.21 Mn7.85 Na0.44 O16'
_chemical_name_common            (K1.21Na0.44Ba0.08)(Mn7.85Fe0.15)O16
_chemical_name_mineral           'monoclinic cryptomelane'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.52(7)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.907(7)
_cell_length_b                   2.865(1)
_cell_length_c                   9.676(8)
_cell_volume                     274.6(3)
_cod_data_source_file            mono-cryptomelane.cif
_cod_data_source_block           mono-cryptomelane
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_original_formula_sum        'K1.21 Na0.44 Ba0.08 Mn7.85 Fe0.15 O16'
_cod_database_code               1544721
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, -z+1/2'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
A 0.6050 0.000000 0.500000 0.000000 Biso 4.435050 K
A 0.2200 0.500000 0.000000 0.000000 Biso 4.435050 Na
A 0.0300 0.500000 0.000000 0.000000 Biso 4.435050 Ba
Mn1 0.9800 0.16470(10) 0.000000 0.34750(10) Biso 0.467569 Mn
Mn1 0.0200 0.16470(10) 0.000000 0.34750(10) Biso 0.467569 Fe
Mn2 0.9800 0.35100(10) 0.000000 0.83210(10) Biso 0.482342 Mn
Mn2 0.0200 0.35100(10) 0.000000 0.83210(10) Biso 0.482342 Fe
O1 1.0 0.2042(7) 0.000000 0.1492(8) Biso 0.874609 O
O2 1.0 0.1543(7) 0.000000 0.8000(7) Biso 0.832256 O
O3 1.0 0.1590(8) 0.000000 0.5429(7) Biso 0.894328 O
O4 1.0 0.5421(7) 0.000000 0.8257(8) Biso 0.869798 O
